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1dd7

;MURINE INDUCIBLE NITRIC OXIDE SYNTHASE OXYGENASE DOMAIN (DELTA 114) (N-[(1,3-BENZODIOXOL-5-YL)METHYL]-1-[2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL]-4-(METHOXYCARBONYL)-PIPERAZINE-2-ACETAMIDE COMPLEX ;

Method: X-RAY DIFFRACTION D_max: 70.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1dd7
deposition_date	1999-11-08
title	;MURINE INDUCIBLE NITRIC OXIDE SYNTHASE OXYGENASE DOMAIN (DELTA 114) (N-[(1,3-BENZODIOXOL-5-YL)METHYL]-1-[2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL]-4-(METHOXYCARBONYL)-PIPERAZINE-2-ACETAMIDE COMPLEX ;
keywords	NITRIC OXIDE, L-ARGININE MONOOXYGENASE, HEME, DIMERIZATION, INHIBITOR, NOS, OXIDOREDUCTASE; OXIDOREDUCTASE
method	X-RAY DIFFRACTION

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Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

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2. SAXS Parameters (CRYSOL)

rg_guinier	21.15 Å
rg_electron	20.21 Å
i0	21081500.00
molecular_weight	35311.0 kDa
excluded_volume	44285 Å³
envelope_volume	51373 Å³
shell_volume	21342 Å³
envelope_diameter	74.0 Å
shell_rg	26.76 Å
envelope_rg	20.64 Å
shape_rg	20.18 Å
total_rg	21.19 Å
total_atoms	3018
n_residues	295
n_harmonics	20
q_range	— – 0.5000 Å⁻¹
n_points	101
shell_type	directional
solvent_density	0.3340 e/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

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3. P(r) Analysis (GNOM)

dmax	70.8 Å
rg_real	21.09 Å
rg_real_error	0.54 Å
i0_real	2.1080e+07
i0_real_error	2.4940e+05
rg_reciprocal	21.10 Å
i0_reciprocal	21080000.0000
total_estimate	0.7993
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	26.0 Å
skewness	0.306
kurtosis	-0.234
angular_range	— – 0.3750 Å⁻¹
current_alpha	0.0000
highest_alpha	4877000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.798; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	INDUCIBLE NITRIC OXIDE SYNTHASE
formula_weight	45270.4 kDa
ec_number	1.14.13.39
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3588

MNPKSLTRGPRDKPTPLEELLPHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFATKMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATNNGNIRSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAATLEFTQLCIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKYEWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRYNILEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVTIMDHHTASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSPFYYYQIEPWKTHIWQNEHHHH

Source

organism	Mus musculus
common_name	house mouse
ncbi_taxonomy_id	10090
host_organism	Escherichia coli

Entity 2 non-polymer

description	SULFITE ION
formula_weight	80.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	PROTOPORPHYRIN IX CONTAINING FE
formula_weight	616.5 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
formula_weight	479.5 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	190

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6. Citations (3)

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length_a	63.420 Å
length_b	73.930 Å
length_c	93.640 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.250 Å
resolution_low	8.000 Å
r_factor	—
r_work	0.1970
r_free	0.2840

fit	/app/data/saxs_computation/dd/1dd7/1dd7.fit
pddf	/app/data/pr_computation/dd/1dd7/1dd7.pr.out
profile	/app/data/saxs_computation/dd/1dd7/1dd7.dat